(R)-N-(1-(benzyl(methyl)amino)propan-2-yl)-4-(5-(chlorodifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

ID: ALA5175492

Chembl Id: CHEMBL5175492

PubChem CID: 164881630

Max Phase: Preclinical

Molecular Formula: C21H21ClF2N4O2

Molecular Weight: 434.87

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1

Standard InChI:  InChI=1S/C21H21ClF2N4O2/c1-14(12-28(2)13-15-6-4-3-5-7-15)25-19(29)17-10-8-16(9-11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/t14-/m1/s1

Standard InChI Key:  NIIQJQXXDMTNNQ-CQSZACIVSA-N

Alternative Forms

  1. Parent:

    ALA5175492

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Associated Targets(Human)

HDAC1 Tclin Class 1 histone deacetylase (459 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 434.87Molecular Weight (Monoisotopic): 434.1321AlogP: 4.28#Rotatable Bonds: 8
Polar Surface Area: 71.26Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.42CX LogP: 4.79CX LogD: 3.72
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.54Np Likeness Score: -1.74

References

1. Turkman N, Liu D, Pirola I..  (2022)  Design, synthesis, biochemical evaluation, radiolabeling and in vivo imaging with high affinity class-IIa histone deacetylase inhibitor for molecular imaging and targeted therapy.,  228  [PMID:34875522] [10.1016/j.ejmech.2021.114011]

Source